methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

C14H16ClNO2 — CID 142422236

IUPACmethyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN(c3cccc(Cl)c3)C(C)[C@H]21
InChIInChI=1S/C14H16ClNO2/c1-8-12-11(13(12)14(17)18-2)7-16(8)10-5-3-4-9(15)6-10/h3-6,8,11-13H,7H2,1-2H3/t8?,11-,12+,13+/m0/s1
InChIKeyOTRBLKWJYWJWRH-CKLJESCRSA-N
MW265.74 g/mol
LogP2.58
Rot. Bonds2

About methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 142422236) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID142422236
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Namemethyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN(c3cccc(Cl)c3)C(C)[C@H]21
InChIInChI=1S/C14H16ClNO2/c1-8-12-11(13(12)14(17)18-2)7-16(8)10-5-3-4-9(15)6-10/h3-6,8,11-13H,7H2,1-2H3/t8?,11-,12+,13+/m0/s1
InChIKeyOTRBLKWJYWJWRH-CKLJESCRSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
CID 172944235
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate
CID 7100533
ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
CID 23052901
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
CID 167994890
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
CID 75117974

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 142422236) is methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@@H]1[C@H]2CN(c3cccc(Cl)c3)C(C)[C@H]21.
What is the InChIKey of methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is OTRBLKWJYWJWRH-CKLJESCRSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-8-12-11(13(12)14(17)18-2)7-16(8)10-5-3-4-9(15)6-10/h3-6,8,11-13H,7H2,1-2H3/t8?,11-,12+,13+/m0/s1.
What are the key properties of methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 265.74 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 142422236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).